1-(benzyloxy)-3-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-2-ol

• ChemBase ID: 400636
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC(O)COCc1ccccc1)C
• Canonical SMILES: OC(CNc1cc(C)nc2n1nc(c2C)C)COCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-13-9-18(23-19(21-13)14(2)15(3)22-23)20-10-17(24)12-25-11-16-7-5-4-6-8-16/h4-9,17,20,24H,10-12H2,1-3H3
• InChIKey: XXUWMSYXYUZZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-2-ol
• IUPAC Traditional name: 1-(benzyloxy)-3-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-2-ol
• Synonyms: 1-(benzyloxy)-3-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.038039
• LogD (pH = 7.4): 2.038362
• Log P: 2.038366
• Molar Refractivity: 109.0635 cm^3
• Polarizability: 37.076004 Å^3
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.53
• LOG S: -4.7
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 7